Geometry & MOs

Info

ID:

327346

PubChem CID:

126689635

Reduced:

FSO6N7H28C33 (1)

Stoich.:

ABC6D7E28F33 (1)

Weight, g/mol:

549.198774

ΔHf, kcal/mol:

-86.85

Dipole, Da:

4.13

IP(EA), eV:

 -8.43(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[[4-(3-amino-4-hydroxybutyl)phenyl]-hydroxymethyl]phenyl]-2-(3-cyanophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1S(=O)(=O)NOC(=O)C2=CC(=C(C=C2)CC3=C4C=C(C=CC4=NN3)NC5=NC=C(C(=N5)NC6=CC(=CC=C6)O)F)OC

DOS

IR

Vibrations